2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

C25H25F3N4O5S — CID 175796777

IUPAC2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N4O3S.C2HF3O2/c1-13-8-20(26-25-13)19-10-16(6-7-24-19)17-9-18-12-27(14(2)15-4-5-15)23(28)22(18)21(11-17)31(3,29)30;3-2(4,5)1(6)7/h6-11,14-15H,4-5,12H2,1-3H3,(H,25,26);(H,6,7)/t14-;/m0./s1
InChIKeyZRIFZHHWGHDLDB-UQKRIMTDSA-N
MW550.56 g/mol
LogP4.24
Rot. Bonds5

About 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 175796777) has the molecular formula C25H25F3N4O5S and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID175796777
Molecular FormulaC25H25F3N4O5S
Molecular Weight550.56 g/mol
Exact Mass550.15
IUPAC Name2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N4O3S.C2HF3O2/c1-13-8-20(26-25-13)19-10-16(6-7-24-19)17-9-18-12-27(14(2)15-4-5-15)23(28)22(18)21(11-17)31(3,29)30;3-2(4,5)1(6)7/h6-11,14-15H,4-5,12H2,1-3H3,(H,25,26);(H,6,7)/t14-;/m0./s1
InChIKeyZRIFZHHWGHDLDB-UQKRIMTDSA-N
XLogP4.24
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US11396502, Example 12
CID 146546264
US11396502, Example 14
CID 146546227
US11396502, Example 10
CID 146546255
US11396502, Example 9
CID 146546311
US11161838, Example 8
CID 146546574
US11161838, Example 7
CID 146546602
US11396502, Example 15
CID 165414702
2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 146546278
2-(1-cyclopropylethyl)-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 146546280
2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 146546310
2-(1-cyclopropylethyl)-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 146546315
2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 146546331

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 175796777) is 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is Cc1cc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZRIFZHHWGHDLDB-UQKRIMTDSA-N. The full InChI is InChI=1S/C23H24N4O3S.C2HF3O2/c1-13-8-20(26-25-13)19-10-16(6-7-24-19)17-9-18-12-27(14(2)15-4-5-15)23(28)22(18)21(11-17)31(3,29)30;3-2(4,5)1(6)7/h6-11,14-15H,4-5,12H2,1-3H3,(H,25,26);(H,6,7)/t14-;/m0./s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 550.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175796777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).